[[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate

C18H11Cl2F3N2O2 — CID 538023

IUPAC[[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate
SMILESCC(=O)OC(c1ccccn1)c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C18H11Cl2F3N2O2/c1-9(26)27-17(14-4-2-3-5-24-14)12-8-15(18(21,22)23)25-16-11(12)6-10(19)7-13(16)20/h2-8,17H,1H3
InChIKeyCQVLEHUSGFRKMQ-UHFFFAOYSA-N
MW415.20 g/mol
LogP5.61
Rot. Bonds3

About [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate

[[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate (PubChem CID 538023) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate.

Molecular Properties

Compound Name[[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate
PubChem CID538023
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name[[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate
SMILESCC(=O)OC(c1ccccn1)c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C18H11Cl2F3N2O2/c1-9(26)27-17(14-4-2-3-5-24-14)12-8-15(18(21,22)23)25-16-11(12)6-10(19)7-13(16)20/h2-8,17H,1H3
InChIKeyCQVLEHUSGFRKMQ-UHFFFAOYSA-N
XLogP5.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate?
The IUPAC name of [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate (CID 538023) is [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate.
What is the SMILES notation for [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate?
The canonical SMILES for [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate is CC(=O)OC(c1ccccn1)c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate?
The InChIKey is CQVLEHUSGFRKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c1-9(26)27-17(14-4-2-3-5-24-14)12-8-15(18(21,22)23)25-16-11(12)6-10(19)7-13(16)20/h2-8,17H,1H3.
What are the key properties of [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate?
[[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate has a molecular weight of 415.20 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[6,8-dichloro-2-(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethyl] acetate is sourced from PubChem (CID 538023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).